Receptor
PDB id Resolution Class Description Source Keywords
2VCT 2.1 Å EC: 2.5.1.18 GLUTATHIONE TRANSFERASE A2-2 IN COMPLEX WITH DELTA-4-ANDOSTR DIONE HOMO SAPIENS ANDOSTRENE DIONE STEROID METABOLISM TRANSFERASE GLUTATHIO
Ref.: STRUCTURAL BASIS FOR FEATURING OF STEROID ISOMERASE IN ALPHA CLASS GLUTATHIONE TRANSFERASES. J.MOL.BIOL. V. 397 332 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASD A:1223;
B:1223;
C:1223;
D:1223;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
286.409 C19 H26 O2 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YDK 1.95 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF THE I219A MUTANT OF HUMAN GLUTATHIONE T A1-1 WITH S-HEXYLGLUTATHIONE HOMO SAPIENS GLUTATHIONE TRANSFERASE S-HEXYLGLUTATHIONE TRANSFERASE
Ref.: TERTIARY INTERACTIONS STABILISE THE C-TERMINAL REGI HUMAN GLUTATHIONE TRANSFERASE A1-1: A CRYSTALLOGRAP CALORIMETRIC STUDY. J.MOL.BIOL. V. 349 825 2005
Members (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 3L0H - GTX C16 H30 N3 O6 S CCCCCCSC[C....
2 1USB - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 2WJU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 3IK9 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
5 2R3X - GTX C16 H30 N3 O6 S CCCCCCSC[C....
6 1TDI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 2VCV - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 3KTL - GTX C16 H30 N3 O6 S CCCCCCSC[C....
9 1K3L - GTX C16 H30 N3 O6 S CCCCCCSC[C....
10 6YAW - P9H C19 H25 N3 O7 S c1ccc(cc1)....
11 1PL2 - ABY C17 H25 N3 O5 S COc1ccc(cc....
12 1K3Y - GTX C16 H30 N3 O6 S CCCCCCSC[C....
13 4ACS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
14 3I69 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
15 3I6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
16 1PKW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
17 6ATR - BWS C10 H17 N3 O6 C[C@@H](C(....
18 1GSE ic50 ~ 1.8 uM GSH EAA n/a n/a
19 5JCU - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
20 1PL1 - ABY C17 H25 N3 O5 S COc1ccc(cc....
21 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
22 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
23 6ATO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
24 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
25 2VCT - ASD C19 H26 O2 C[C@]12CCC....
70% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 6ZJC ic50 = 9.6 uM QLT C6 H15 Br Sn CC[Sn](CC)....
2 6ZJ9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 3IK7 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
4 3L0H - GTX C16 H30 N3 O6 S CCCCCCSC[C....
5 1USB - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 2WJU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 3IK9 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
8 2R3X - GTX C16 H30 N3 O6 S CCCCCCSC[C....
9 1TDI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
10 2VCV - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 3KTL - GTX C16 H30 N3 O6 S CCCCCCSC[C....
12 1K3L - GTX C16 H30 N3 O6 S CCCCCCSC[C....
13 6YAW - P9H C19 H25 N3 O7 S c1ccc(cc1)....
14 1PL2 - ABY C17 H25 N3 O5 S COc1ccc(cc....
15 1K3Y - GTX C16 H30 N3 O6 S CCCCCCSC[C....
16 4ACS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
17 3I69 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
18 3I6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
19 1PKW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
20 6ATR - BWS C10 H17 N3 O6 C[C@@H](C(....
21 1GSE ic50 ~ 1.8 uM GSH EAA n/a n/a
22 5JCU - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
23 1PL1 - ABY C17 H25 N3 O5 S COc1ccc(cc....
24 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
25 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
26 6ATO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
27 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
28 2VCT - ASD C19 H26 O2 C[C@]12CCC....
29 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
30 1EV4 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
31 1F3A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
32 1F3B - GBX C30 H27 N3 O9 S c1cc2ccc3c....
33 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
34 1VF2 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
35 1VF1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
36 1VF3 - GDN C16 H19 N5 O10 S c1cc(c(cc1....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 6ZJC ic50 = 9.6 uM QLT C6 H15 Br Sn CC[Sn](CC)....
2 3L0H - GTX C16 H30 N3 O6 S CCCCCCSC[C....
3 1USB - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 2WJU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 3IK9 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
6 2R3X - GTX C16 H30 N3 O6 S CCCCCCSC[C....
7 1PKW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 6ATR - BWS C10 H17 N3 O6 C[C@@H](C(....
9 1GSE ic50 ~ 1.8 uM GSH EAA n/a n/a
10 5JCU - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
11 1PL1 - ABY C17 H25 N3 O5 S COc1ccc(cc....
12 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
13 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
14 6ATO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
15 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
16 2VCT - ASD C19 H26 O2 C[C@]12CCC....
17 1EV4 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
18 1F3A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
19 1F3B - GBX C30 H27 N3 O9 S c1cc2ccc3c....
20 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
21 1VF2 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
22 1VF3 - GDN C16 H19 N5 O10 S c1cc(c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ASD; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 ASD 1 1
2 TES 0.542857 0.833333
3 FFA 0.542857 0.833333
4 STR 0.520548 1
5 ANB 0.507042 1
6 1CA 0.487179 0.775
7 3G6 0.487179 0.861111
8 K2B 0.457831 0.852941
9 TH2 0.452381 0.775
10 DL4 0.426966 0.794872
11 AND 0.413333 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: ASD; Similar ligands found: 132
No: Ligand Similarity coefficient
1 AOM 0.9975
2 5SD 0.9967
3 AOX 0.9950
4 DHT 0.9936
5 AOI 0.9896
6 ANO 0.9851
7 AON 0.9791
8 BDT 0.9789
9 NQ8 0.9778
10 6VW 0.9711
11 ESR 0.9688
12 R18 0.9543
13 EST 0.9528
14 PLO 0.9457
15 EQU 0.9426
16 CI2 0.9407
17 J3Z 0.9398
18 17M 0.9311
19 NDR 0.9304
20 ESZ 0.9164
21 CUE 0.9154
22 ECS 0.9099
23 ESL 0.9096
24 17H 0.9094
25 C0R 0.9091
26 NOG 0.9088
27 1DR 0.8957
28 HCY 0.8955
29 CX6 0.8955
30 AS4 0.8942
31 GEN 0.8940
32 PDN 0.8938
33 3WF 0.8909
34 PIQ 0.8906
35 397 0.8884
36 1N7 0.8876
37 120 0.8859
38 XYP XYP 0.8857
39 IXM 0.8857
40 K7H 0.8853
41 272 0.8853
42 EES 0.8852
43 DX2 0.8849
44 39Z 0.8846
45 ZK5 0.8837
46 801 0.8836
47 SDN 0.8831
48 X2M 0.8827
49 1FL 0.8807
50 18E 0.8806
51 TUA 0.8806
52 7G0 0.8802
53 LFN 0.8801
54 ESM 0.8800
55 AP6 0.8797
56 YZ9 0.8793
57 PRL 0.8792
58 8SK 0.8789
59 0UL 0.8786
60 9CE 0.8775
61 E6Q 0.8775
62 M3F 0.8772
63 0FR 0.8766
64 ADL 0.8751
65 NDD 0.8748
66 1V4 0.8744
67 4CN 0.8740
68 WLH 0.8739
69 ZSP 0.8737
70 6BK 0.8732
71 789 0.8732
72 NRA 0.8729
73 RSV 0.8729
74 DEX 0.8726
75 124 0.8723
76 XYS XYS 0.8722
77 H4B 0.8720
78 Z94 0.8720
79 DX7 0.8715
80 MBT 0.8713
81 HNT 0.8711
82 XYS XYP 0.8710
83 EED 0.8704
84 LUM 0.8703
85 VUP 0.8702
86 79X 0.8696
87 6FB 0.8690
88 2WU 0.8689
89 HH6 0.8689
90 CR4 0.8687
91 5XL 0.8668
92 QNM 0.8668
93 WG8 0.8666
94 S98 0.8660
95 JOB 0.8657
96 RHN 0.8652
97 BMZ 0.8649
98 1HP 0.8645
99 FT2 0.8644
100 TUV 0.8644
101 WV7 0.8637
102 6DQ 0.8633
103 0DF 0.8629
104 6QT 0.8624
105 IQZ 0.8620
106 20D 0.8614
107 BIO 0.8612
108 1V8 0.8611
109 5OR 0.8611
110 Z21 0.8605
111 V13 0.8598
112 1WO 0.8598
113 YE6 0.8595
114 0LA 0.8592
115 5E5 0.8592
116 16G 0.8588
117 BIH 0.8586
118 CHQ 0.8583
119 Q0K 0.8583
120 AQN 0.8579
121 5AD 0.8576
122 9KZ 0.8575
123 F40 0.8567
124 WS7 0.8566
125 II4 0.8557
126 9OF 0.8542
127 5VU 0.8534
128 7G2 0.8533
129 HRM 0.8528
130 HBI 0.8522
131 3F4 0.8518
132 5ER 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YDK; Ligand: GTX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1ydk.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1YDK; Ligand: GTX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1ydk.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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